2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide

C25H21BrN2O3 — CID 46372530

About 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide (PubChem CID 46372530) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
• PubChem CID: 46372530
• Molecular Formula: C25H21BrN2O3
• Molecular Weight: 477.36 g/mol
• Exact Mass: 476.07
• IUPAC Name: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
• SMILES: CC(NC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)c1ccccc1
• InChI: InChI=1S/C25H21BrN2O3/c1-17(19-9-3-2-4-10-19)27-24(29)16-28-21-12-5-6-13-22(21)31-23(25(28)30)15-18-8-7-11-20(26)14-18/h2-15,17H,16H2,1H3,(H,27,29)/b23-15+
• InChIKey: MXNJLVAHKUNJEE-HZHRSRAPSA-N
• XLogP: 5.09
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?

The IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide (CID 46372530) is 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide.

What is the SMILES notation for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?

The canonical SMILES for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)c1ccccc1.

What is the InChIKey of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?

The InChIKey is MXNJLVAHKUNJEE-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-17(19-9-3-2-4-10-19)27-24(29)16-28-21-12-5-6-13-22(21)31-23(25(28)30)15-18-8-7-11-20(26)14-18/h2-15,17H,16H2,1H3,(H,27,29)/b23-15+.

What are the key properties of 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 477.36 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 46372530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).